Name
Title | ||
|---|---|---|
Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts |
Abstract | ||
|---|---|---|
Calculations for Te-125 magnetic shielding constants and chemical shifts were carried out using a quasirelativistic Hamiltonian including the spin-free relativistic, one- and two-electron spin-orbit, and relativistic magnetic interaction terms. For the tellurium-containing series Te(CH3)(2), TeH2, TeF6, Te(CH3)(4), and Te(CH3)(2)Cl-2, the relativistic effects amounted to as much as 1300 ppm and were very important for qualitatively reproducing the absolute value of the Te-125 shielding constants obtained experimentally. On the other hand, for the Te-125 chemical shifts the relativistic effects were less important, because they cancelled each other between the sample and reference compounds. (C) 2001 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
2001 | 10.1002/jcc.1103 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
tellurium magnetic shielding constant,NMR chemical shift,relativistic effect,tellurium compound,spin-orbit | Hamiltonian (quantum mechanics),Relativistic quantum chemistry,Electromagnetic shielding,Absolute value,Computational chemistry,Chemistry,Chemical shift,Magnetic interaction | Journal |
Volume | Issue | ISSN |
22.0 | 13 | 0192-8651 |
Citations | PageRank | References |
1 | 1.02 | 0 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Masahiko Hada | 1 | 5 | 4.91 |
| Jian Wan | 2 | 2 | 2.05 |
| Ryoichi Fukuda | 3 | 6 | 4.69 |
| Hiroshi Nakatsuji | 4 | 12 | 8.46 |